Indole Naphthyridinone
Star0
Identification
- Generic Name
- Indole Naphthyridinone
- DrugBank Accession Number
- DB01691
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 374.4357
Monoisotopic: 374.174275968 - Chemical Formula
- C22H22N4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEnoyl-[acyl-carrier-protein] reductase [NADH] FabI Not Available Escherichia coli (strain K12) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Naphthyridines
- Direct Parent
- Naphthyridines
- Alternative Parents
- 3-alkylindoles / N-alkylindoles / Benzenoids / Pyridines and derivatives / Imidolactams / N-methylpyrroles / Tertiary carboxylic acid amides / Heteroaromatic compounds / Lactams / Secondary carboxylic acid amides show 6 more
- Substituents
- 3-alkylindole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VAZMNDXVXVUKFY-JXMROGBWSA-N
- InChI
- InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+
- IUPAC Name
- (2E)-N-methyl-N-[(1-methyl-1H-indol-3-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
- SMILES
- CN(CC1=CN(C)C2=CC=CC=C12)C(=O)\C=C\C1=CN=C2NC(=O)CCC2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288607
- PubChem Substance
- 46505531
- ChemSpider
- 4450735
- BindingDB
- 8733
- ChEMBL
- CHEMBL42208
- ZINC
- ZINC000006815463
- PDBe Ligand
- IDN
- PDB Entries
- 1mfp
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0196 mg/mL ALOGPS logP 2.57 ALOGPS logP 2.74 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 12.03 Chemaxon pKa (Strongest Basic) 3.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.23 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 111.56 m3·mol-1 Chemaxon Polarizability 41.69 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.997 Blood Brain Barrier + 0.9898 Caco-2 permeable + 0.5772 P-glycoprotein substrate Substrate 0.6461 P-glycoprotein inhibitor I Inhibitor 0.8103 P-glycoprotein inhibitor II Inhibitor 0.6569 Renal organic cation transporter Inhibitor 0.5 CYP450 2C9 substrate Non-substrate 0.7437 CYP450 2D6 substrate Non-substrate 0.8266 CYP450 3A4 substrate Substrate 0.7705 CYP450 1A2 substrate Inhibitor 0.5812 CYP450 2C9 inhibitor Non-inhibitor 0.7635 CYP450 2D6 inhibitor Non-inhibitor 0.8843 CYP450 2C19 inhibitor Non-inhibitor 0.7776 CYP450 3A4 inhibitor Non-inhibitor 0.579 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7148 Ames test Non AMES toxic 0.565 Carcinogenicity Non-carcinogens 0.9516 Biodegradation Not ready biodegradable 0.9556 Rat acute toxicity 2.7377 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9015 hERG inhibition (predictor II) Non-inhibitor 0.5602
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0209000000-63e790c96f60ac80ad6c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0109000000-a89008343526b99be949 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1922000000-9098862250cb436e7d47 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-0902000000-88087f4a851f890fd545 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ai-0901000000-06dbd1aaacd4c281df41 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0kyl-2933000000-35143d0e3cc60b2938b5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.95157 predictedDeepCCS 1.0 (2019) [M+H]+ 183.30956 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.07185 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Catalyzes the reduction of a carbon-carbon double bond in an enoyl moiety that is covalently linked to an acyl carrier protein (ACP). Involved in the elongation cycle of fatty acid which are used i...
- Gene Name
- fabI
- Uniprot ID
- P0AEK4
- Uniprot Name
- Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
- Molecular Weight
- 27863.645 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51